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Public interfaces for installed GROMACS functionality.

Used for reporting - do not delete

Bug confirmed / Desirable feature.

Resolution pending additional feedback or response.

Progress requires feedback or other action.

Merge request is available for review.

Assignee starts to work.

Keep this open, even if there is no active development (no MRs). The assignee (there must be one) should update about the status.

Invalid report or not a desirable feature.

The issue will be closed if there is no further discussion.

No activity for over 90 days.

Feature request by individuals used for reporting - do not delete

Used for reporting - do not delete

Issue records a conversation. May need to be resolved manually rather than through an MR.

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multiple time stepping

Details for building GROMACS repository contents.

`gmx::` namespace, internal library targets, and core GROMACS implementation details.

pdb2gmx, etc

CTest, googletest, pytest, regression tests, test support code and data in the repo for user driven and automated testing.

support for communications resources (e.g. MPI subcommunicator) shared between the library and external software.

Encapsulate SimulationInput (and SimulationOutput) for the product of grompp or TPR reading, usable by `gmx::Mdrunner` and others. https://gitlab.com/gromacs/gromacs/-/wikis/subprojects/SimulationInput-2023

libgromacs and the older (deprecated) installed headers.

Python-specific code or infrastructure.

CMake scripting and support for building targets within the repository, or for client software.